N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}acetamide

• ChemBase ID: 220006
• Molecular Formular: C28H33NO7
• Molecular Mass: 495.56412
• Monoisotopic Mass: 495.2257024
• SMILES: c1(c2c(oc(=O)c1CC(=O)NCCc1cc(c(cc1)OC)OC)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)Cc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C28H33NO7/c1-16-19(14-24(30)29-12-10-17-7-8-20(32-4)22(13-17)33-5)27(31)35-26-18-9-11-28(2,3)36-21(18)15-23(34-6)25(16)26/h7-8,13,15H,9-12,14H2,1-6H3,(H,29,30)
• InChIKey: JJBLDGGWXWTJNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}acetamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}acetamide

Database IDs

• PubChem SID: 164275916
• PubChem CID: 17571869

CALCULATED PROPERTIES

• Acid pKa: 14.592816
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.5834231
• LogD (pH = 7.4): 3.5834231
• Log P: 3.5834231
• Molar Refractivity: 135.361 cm^3
• Polarizability: 52.36235 Å^3
• Polar Surface Area: 92.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds